A priori chemical information
Brunger, A. T.,
Adams, P. D. and
Rice, L. M.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.2.3.2,
p.
[ doi:10.1107/97809553602060000856 ]
macromolecular refinement by simulated annealing
The parameters for the covalent terms in [equation (
18.2.3.1) ] can be derived from the average geometry and (r.m.s.) deviations observed in a small-molecule database. Extensive ...
X-ray diffraction data versus model
Brunger, A. T.,
Adams, P. D. and
Rice, L. M.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.2.3.1,
p.
[ doi:10.1107/97809553602060000856 ]
of .
The unknown variables and φ in equations (
18.2.3.3) –(
18.2.3.5) have to be eliminated by integration in order to obtain the conditional probability distribution of the observed structure-factor amplitudes, given a partial model with errors ...
The target function
Brunger, A. T.,
Adams, P. D. and
Rice, L. M.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.2.3,
p.
[ doi:10.1107/97809553602060000856 ]
moduli and amplitudes of .
The unknown variables and φ in equations (
18.2.3.3) –(
18.2.3.5) have to be eliminated by integration in order to obtain the conditional probability distribution of the observed structure-factor amplitudes ...
